N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C21H30N4O2 — CID 119868533

IUPACN-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(NCC(=O)N1CCN(c2ccccc2)CC1)C1CC2CCCCC2N1
InChIInChI=1S/C21H30N4O2/c26-20(25-12-10-24(11-13-25)17-7-2-1-3-8-17)15-22-21(27)19-14-16-6-4-5-9-18(16)23-19/h1-3,7-8,16,18-19,23H,4-6,9-15H2,(H,22,27)
InChIKeyBCKSPNYKPVPYEJ-UHFFFAOYSA-N
MW370.50 g/mol
LogP1.37
Rot. Bonds4

About N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119868533) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119868533
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC NameN-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(NCC(=O)N1CCN(c2ccccc2)CC1)C1CC2CCCCC2N1
InChIInChI=1S/C21H30N4O2/c26-20(25-12-10-24(11-13-25)17-7-2-1-3-8-17)15-22-21(27)19-14-16-6-4-5-9-18(16)23-19/h1-3,7-8,16,18-19,23H,4-6,9-15H2,(H,22,27)
InChIKeyBCKSPNYKPVPYEJ-UHFFFAOYSA-N
XLogP1.37
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-oxo-2-piperidin-1-ylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 75482001
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119320456
N-(1-phenylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119863000
N-(2-anilino-2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119297524
N-(1-phenylpiperidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119888760
N-(2-hydroxy-2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43500062
N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119323821
N-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119864183
N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119287085
N-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119295776
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid
CID 66167372
N-(2-phenylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119272240

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119868533) is N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is O=C(NCC(=O)N1CCN(c2ccccc2)CC1)C1CC2CCCCC2N1.
What is the InChIKey of N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is BCKSPNYKPVPYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c26-20(25-12-10-24(11-13-25)17-7-2-1-3-8-17)15-22-21(27)19-14-16-6-4-5-9-18(16)23-19/h1-3,7-8,16,18-19,23H,4-6,9-15H2,(H,22,27).
What are the key properties of N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 370.50 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119868533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).